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In PairAIREBO::bondorderLJ only compute torsion term once.

Description

In PairAIREBO::bondorderLJ only compute torsion term once.

Since Etmp (representing sum_kijl omega_kijl * w_ik * w_jl) is not reset between the forward and reverse pass, the value used by later calculation will be twice the expected values.
One could instead reset Etmp between these passes, but there really is no reason to calculate it twice.

Details

Committed
Markus Hoehnerbach <hoehnerbach@aices.rwth-aachen.de>Feb 13 2017, 17:14
Pushed
jungeOct 19 2017, 09:53
Parents
rLAMMPS2bdda8f6c013: patch 12Feb17 - change int to tagint for compute group/group
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Event Timeline

Markus Hoehnerbach <hoehnerbach@aices.rwth-aachen.de> committed rLAMMPS1b3f6e257a88: In PairAIREBO::bondorderLJ only compute torsion term once. (authored by Markus Hoehnerbach <hoehnerbach@aices.rwth-aachen.de>).Feb 13 2017, 17:14